N-[2-fluoro-5-({[1-(4-methoxyphenyl)propyl](methyl)carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 611673
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(=O)(N(C(c1ccc(cc1)OC)CC)C)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)Nc1ccc(c(c1)NC(=O)C)F)C)CC
• InChI: InChI=1S/C20H24FN3O3/c1-5-19(14-6-9-16(27-4)10-7-14)24(3)20(26)23-15-8-11-17(21)18(12-15)22-13(2)25/h6-12,19H,5H2,1-4H3,(H,22,25)(H,23,26)
• InChIKey: IQGYHCCBHBAMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-({[1-(4-methoxyphenyl)propyl](methyl)carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-[2-fluoro-5-({[1-(4-methoxyphenyl)propyl](methyl)carbamoyl}amino)phenyl]acetamide
• 别名: N-[2-fluoro-5-({[[1-(4-methoxyphenyl)propyl](methyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.914575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.211074
• LogD (pH = 7.4): 3.2110617
• Log P: 3.2110744
• 摩尔折射率: 104.4891 cm^3
• 极化性: 38.53862 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.37
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6